[1-[bis(4-fluorophenyl)methyl]-8-piperazin-1-yl-3-propylsulfanyl-2H-purin-2-yl] 3,4,5-trimethoxybenzoate

Systemtic Name: [1-[bis(4-fluorophenyl)methyl]-8-piperazin-1-yl-3-propylsulfanyl-2H-purin-2-yl] 3,4,5-trimethoxybenzoate Openeye Name: [1-[bis(4-fluorophenyl)methyl]-8-piperazin-1-yl-3-propylsulfanyl-2H-purin-2-yl] 3,4,5-trimethoxybenzoate CAS Name: 3,4,5-trimethoxybenzoic acid [1-[bis(4-fluorophenyl)methyl]-8-(1-piperazinyl)-3-(propylthio)-2H-purin-2-yl] ester IUPAC Name: [1-[bis(4-fluorophenyl)methyl]-8-piperazin-1-yl-3-propylsulfanyl-2H-purin-2-yl] 3,4,5-trimethoxybenzoate Traditional Name: 3,4,5-trimethoxybenzoic acid [1-[bis(4-fluorophenyl)methyl]-8-piperazino-3-(propylthio)-2H-purin-2-yl] ester Formula: C35H38F2N6O5S MolecularWeight: 692.775226

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Descriptors Computed from Structure

Canonical SMILES:

CCCSN1C(N(C=C2C1=NC(=N2)N3CCNCC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

Isomeric SMILES

CCCSN1C(N(C=C2C1=NC(=N2)N3CCNCC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

InChI

InChI=1S/C35H38F2N6O5S/c1-5-18-49-43-32-27(39-34(40-32)41-16-14-38-15-17-41)21-42(30(22-6-10-25(36)11-7-22)23-8-12-26(37)13-9-23)35(43)48-33(44)24-19-28(45-2)31(47-4)29(20-24)46-3/h6-13,19-21,30,35,38H,5,14-18H2,1-4H3